2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

C27H23ClFN5O4 — CID 126962846

IUPAC2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CCOC[C@H]2CO)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C27H23ClFN5O4/c28-21-13-22(29)20(23-8-4-5-9-30-23)12-19(21)26(36)31-25-14-24(32-34(25)17-6-2-1-3-7-17)27(37)33-10-11-38-16-18(33)15-35/h1-9,12-14,18,35H,10-11,15-16H2,(H,31,36)/t18-/m1/s1
InChIKeyVWIVOOAPIKMDMO-GOSISDBHSA-N
MW535.96 g/mol
LogP3.81
Rot. Bonds6

About 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide

2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (PubChem CID 126962846) has the molecular formula C27H23ClFN5O4 and a molecular weight of 535.96 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
PubChem CID126962846
Molecular FormulaC27H23ClFN5O4
Molecular Weight535.96 g/mol
Exact Mass535.14
IUPAC Name2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide
SMILESO=C(Nc1cc(C(=O)N2CCOC[C@H]2CO)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl
InChIInChI=1S/C27H23ClFN5O4/c28-21-13-22(29)20(23-8-4-5-9-30-23)12-19(21)26(36)31-25-14-24(32-34(25)17-6-2-1-3-7-17)27(37)33-10-11-38-16-18(33)15-35/h1-9,12-14,18,35H,10-11,15-16H2,(H,31,36)/t18-/m1/s1
InChIKeyVWIVOOAPIKMDMO-GOSISDBHSA-N
XLogP3.81
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide (CID 126962846) is 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is O=C(Nc1cc(C(=O)N2CCOC[C@H]2CO)nn1-c1ccccc1)c1cc(-c2ccccn2)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
The InChIKey is VWIVOOAPIKMDMO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23ClFN5O4/c28-21-13-22(29)20(23-8-4-5-9-30-23)12-19(21)26(36)31-25-14-24(32-34(25)17-6-2-1-3-7-17)27(37)33-10-11-38-16-18(33)15-35/h1-9,12-14,18,35H,10-11,15-16H2,(H,31,36)/t18-/m1/s1.
What are the key properties of 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide?
2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide has a molecular weight of 535.96 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-[(3R)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-phenylpyrazol-5-yl]-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 126962846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).